2-{1-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 428999
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CC(N(Cc3cc(OC)ccc3)CC2)CCO)c2c(ncn1)[nH]cc2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C20H25N5O2/c1-27-17-4-2-3-15(11-17)12-24-8-9-25(13-16(24)6-10-26)20-18-5-7-21-19(18)22-14-23-20/h2-5,7,11,14,16,26H,6,8-10,12-13H2,1H3,(H,21,22,23)
• InChIKey: YGTZKOMYLMNSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperazin-2-yl}ethanol
• 别名: 2-[1-(3-methoxybenzyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.559654
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.74304235
• LogD (pH = 7.4): 1.5573434
• Log P: 2.0620072
• 摩尔折射率: 106.4573 cm^3
• 极化性: 40.63621 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.11
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 6